(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid

C16H21NO5 — CID 125133614

IUPAC(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid
SMILESCOc1ccc(CCCC(=O)N2CCOC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-21-13-7-5-12(6-8-13)3-2-4-15(18)17-9-10-22-11-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyXECFUMUTWVMCQM-AWEZNQCLSA-N
MW307.35 g/mol
LogP1.33
Rot. Bonds6

About (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid

(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid (PubChem CID 125133614) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid
PubChem CID125133614
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid
SMILESCOc1ccc(CCCC(=O)N2CCOC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-21-13-7-5-12(6-8-13)3-2-4-15(18)17-9-10-22-11-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)/t14-/m0/s1
InChIKeyXECFUMUTWVMCQM-AWEZNQCLSA-N
XLogP1.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-[4-(4-methylphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125152832
4-[4-(4-fluorophenoxy)butanoyl]morpholine-3-carboxylic acid
CID 119216664
(3S)-4-[(2R)-2-(4-methoxyphenyl)propanoyl]morpholine-3-carboxylic acid
CID 125119447
4-[2-(3-methoxyphenoxy)acetyl]morpholine-3-carboxylic acid
CID 119216678
(3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid
CID 125133599
(3S)-4-[2-(4-methoxyphenyl)ethyl]morpholine-3-carboxamide
CID 97157333
4-[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoyl]morpholine-3-carboxylic acid
CID 119216378
1-(4-methoxyphenyl)-5-(3-methylmorpholin-4-yl)pentane-1,5-dione
CID 110309824
4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 119215840
(3R)-4-[2-(4-chlorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513443
4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one
CID 176715120
4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid
CID 119216540

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid (CID 125133614) is (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid is COc1ccc(CCCC(=O)N2CCOC[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid?
The InChIKey is XECFUMUTWVMCQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO5/c1-21-13-7-5-12(6-8-13)3-2-4-15(18)17-9-10-22-11-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid?
(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125133614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).